Basic information
- CAS
22165-49-7- Standard SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(F)cc4[C@H]3CC[C@@]21C- InChIKey
OYMVHYFNQJXFGQ-BKRJIHRRSA-N- Molecular formula
- C20H23FO2
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.16820813
Names & identifiers
- Preferred name
- 2-Fluoro-17-ethynylestradiol
- IUPAC
- (8R,9S,13S,14S,17R)-17-ethynyl-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
- English name
- 2-Fluoro-17-ethynylestradiol
- Molecular formula
- C20H23FO2
- Molecular weight
- 314.39
Names & synonyms
22165-49-72-Fluoro-17-ethynylestradiol2-FEE2RefChem:870392-fluoro-17 alpha-ethynyloestradiol(8R,9S,13S,14S,17R)-17-ethynyl-2-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diolCHEMBL1627943SCHEMBL10897827DTXSID609448152-Fluoro-17alpha-ethynyloestradiol2-Fluoro-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol2-Fluoro-17alpha-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
Show more names
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 2-fluoro-, (17α)-
19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, 2-fluoro-, (17alpha)-
Database identifiers
- CAS
22165-49-7- PubChem CID
- 68571
- DTXSID
DTXSID60944815
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 539
Physicochemical properties
- Melting point
- 150 °C · 150 °C
- Boiling point
- 434.927 · 434.927±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.263 · 1.263±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.002 · 9.002±0.60(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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